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84370-87-6 molecular structure
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1-isocyanato-2,4-dimethoxybenzene

ChemBase ID: 148705
Molecular Formular: C9H9NO3
Molecular Mass: 179.17266
Monoisotopic Mass: 179.05824315
SMILES and InChIs

SMILES:
COc1ccc(c(c1)OC)N=C=O
Canonical SMILES:
O=C=Nc1ccc(cc1OC)OC
InChI:
InChI=1S/C9H9NO3/c1-12-7-3-4-8(10-6-11)9(5-7)13-2/h3-5H,1-2H3
InChIKey:
WRAZHLRMDRTLOZ-UHFFFAOYSA-N

Cite this record

CBID:148705 http://www.chembase.cn/molecule-148705.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isocyanato-2,4-dimethoxybenzene
IUPAC Traditional name
1-isocyanato-2,4-dimethoxybenzene
Synonyms
2,4-Dimethoxyphenyl isocyanate
异氰酸 2,4-二甲氧基苯酯
2,4-二甲氧基苯基异氰酸酯
CAS Number
84370-87-6
EC Number
282-747-4
MDL Number
MFCD00002005
Beilstein Number
1106649
PubChem SID
24855164
162242880
PubChem CID
601637

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 601637 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5674589  LogD (pH = 7.4) 1.5674589 
Log P 1.5674589  Molar Refractivity 48.0564 cm3
Polarizability 17.7084 Å3 Polar Surface Area 47.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
30 °C(lit.) expand Show data source
31-32°C expand Show data source
Boiling Point
139-141°C/11mm expand Show data source
140 °C/11 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Refractive Index
1.5475 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38-42 expand Show data source
20/22-36/37/38-42 expand Show data source
Safety Statements
22-26-36/37-45 expand Show data source
26-36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H334-H335 expand Show data source
H331-H302-H315-H319-H335-H334 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
P285-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
(CH3O)2C6H3NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 251887 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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